| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA457386
Max Phase: Preclinical
Molecular Formula: C8H7NO3
Molecular Weight: 165.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccccc2OC1O
Standard InChI: InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)
Standard InChI Key: VMQBFYRBJKDACN-UHFFFAOYSA-N
Associated Targets(non-human)
Mast cell 119 Activities
Rhopalosiphum padi 121 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 165.15 | Molecular Weight (Monoisotopic): 165.0426 | AlogP: 0.34 | #Rotatable Bonds: 0 |
| Polar Surface Area: 58.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: | CX LogP: 0.47 | CX LogD: 0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.58 | Np Likeness Score: 1.06 |
References
| 1. Otsuka H, Hirai Y, Nagao T, Yamasaki K.. (1988) Anti-inflammatory activity of benzoxazinoids from roots of Coix lachryma-jobi var. ma-yuen., 51 (1): [PMID:2453615] [10.1021/np50055a009] |
| 2. Bravo HR, Copaja SV, Argandoña VH.. (2004) Chemical basis for the antifeedant activity of natural hydroxamic acids and related compounds., 52 (9): [PMID:15113164] [10.1021/jf030766t] |
Source
Source(1):